# generated using pymatgen
data_Ca2CuNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94824272
_cell_length_b   4.94824148
_cell_length_c   12.27156348
_cell_angle_alpha   78.36862828
_cell_angle_beta   78.36863001
_cell_angle_gamma   59.99999850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuNi6
_chemical_formula_sum   'Ca4 Cu2 Ni12'
_cell_volume   253.06528826
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.94862604  0.94862604  0.15412089  1.0
  Ca  Ca1  1  0.05137396  0.05137396  0.84587911  1.0
  Ca  Ca2  1  0.85176187  0.85176187  0.44471438  1.0
  Ca  Ca3  1  0.14823813  0.14823813  0.55528562  1.0
  Cu  Cu4  1  0.72189325  0.72189325  0.83431924  1.0
  Cu  Cu5  1  0.27810675  0.27810675  0.16568076  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.61206946  0.61206946  0.16379162  1.0
  Ni  Ni8  1  0.38793054  0.38793054  0.83620838  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni10  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni12  1  0.39156608  0.39156608  0.32882523  1.0
  Ni  Ni13  1  0.88804362  0.39156608  0.32882523  1.0
  Ni  Ni14  1  0.39156608  0.88804362  0.32882523  1.0
  Ni  Ni15  1  0.60843392  0.60843392  0.67117477  1.0
  Ni  Ni16  1  0.11195638  0.60843392  0.67117477  1.0
  Ni  Ni17  1  0.60843392  0.11195638  0.67117477  1.0